Ions in solution: Density corrected density functional theory (DC-DFT)
نویسندگان
چکیده
منابع مشابه
Ions in solution: density corrected density functional theory (DC-DFT).
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to ...
متن کامل4 Ions in solution : Density Corrected Density Functional Theory ( DC - DFT )
Standard density functional approximations often give questionable results for oddelectron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to i...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4869189